Information card for entry 4129231

Structure parameters

• Common name: [PhBP3]CoS(2,6-Me2-Ph)
• Formula: C53 H50 B Co P3 S
• Calculated formula: C53 H50 B Co P3 S
• SMILES: [Co]12([P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Sc1c(cccc1C)C
• Title of publication: Spin-state tuning at pseudotetrahedral d(7) ions: examining the structural and magnetic phenomena of four-coordinate [BP3]CoII-X systems.
• Authors of publication: Jenkins, David M.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 19
• Pages of publication: 7148 - 7165
• a: 12.0158 ± 0.0009 Å
• b: 12.5469 ± 0.0009 Å
• c: 15.5078 ± 0.0012 Å
• α: 77.78 ± 0.001°
• β: 77.546 ± 0.001°
• γ: 77.919 ± 0.001°
• Cell volume: 2198.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 2.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No